invalid pointer issue with Gromacs-Plumed

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May 5, 2025, 10:01:59 AMMay 5

to PLUMED users

Hi,

I have compiled Gromacs 2024.3 with PLUMED V2.10b for EMMIVOX simulations with openmpi and pre-compiled fftw3 on HPC cluster.

Paths to libtorch libraries are correctly set. Als, `ldd gmx_mpi` shows all libraries correctly linked.

however, gmx_mpi -h gives error:

free(): invalid pointer

Aborted (core dumped)

I am not sure issue what could be the issue here.

Any suggestions what could be the possibly source of the error?

Thanks in advance,

Mandar

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May 7, 2025, 12:08:24 AMMay 7

to PLUMED users

Hi,

quick update, I tried with PLUMED 2.11-dev (mastar branch) and ended up facing same error.

It seems related to libtorch. However, libtorch is correctly installed.

Best,

Mandar

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May 9, 2025, 10:38:24 AMMay 9

to PLUMED users

Dear PLUMED developers.

We are also facing the same issue (free(): invalid pointer) when trying to use OPES with PYTORCH_MODEL using Gromacs.

PYTORCH_MODEL works fine for the analysis using plumed driver.

Is there a docker image of plumed_gromacs that works fine with 'pytorch' and 'opes' modules enabled?

Regards

Rajat Punia

Postdoctoral Associate

Cornell University

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